(1S,5R)-6-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 532873
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1
• InChI: InChI=1S/C16H20N6O3S/c1-20-11-14(6-19-20)26(24,25)22-9-12-2-3-13(22)10-21(8-12)16(23)15-7-17-4-5-18-15/h4-7,11-13H,2-3,8-10H2,1H3/t12-,13+/m0/s1
• InChIKey: ZLZBRQDAZVYVGP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-methylpyrazol-4-ylsulfonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0967342
• LogD (pH = 7.4): -1.0967313
• Log P: -1.0967313
• 摩尔折射率: 105.0401 cm^3
• 极化性: 36.38783 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.84
• LOG S: -2.54
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 2